2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]quinazoline-6-carboxylic acid

C30H27Cl2N3O4 — CID 138584797

IUPAC2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]quinazoline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(C34CCC(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)(CC3)CC4)ncc2c1
InChIInChI=1S/C30H27Cl2N3O4/c31-21-2-1-3-22(32)24(21)25-20(26(39-35-25)17-4-5-17)16-38-30-11-8-29(9-12-30,10-13-30)28-33-15-19-14-18(27(36)37)6-7-23(19)34-28/h1-3,6-7,14-15,17H,4-5,8-13,16H2,(H,36,37)
InChIKeyVDWVQQGOPBOGRE-UHFFFAOYSA-N
MW564.47 g/mol
LogP7.73
Rot. Bonds7

About 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]quinazoline-6-carboxylic acid

2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]quinazoline-6-carboxylic acid (PubChem CID 138584797) has the molecular formula C30H27Cl2N3O4 and a molecular weight of 564.47 g/mol. Its IUPAC name is 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]quinazoline-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]quinazoline-6-carboxylic acid
PubChem CID138584797
Molecular FormulaC30H27Cl2N3O4
Molecular Weight564.47 g/mol
Exact Mass563.14
IUPAC Name2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]quinazoline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(C34CCC(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)(CC3)CC4)ncc2c1
InChIInChI=1S/C30H27Cl2N3O4/c31-21-2-1-3-22(32)24(21)25-20(26(39-35-25)17-4-5-17)16-38-30-11-8-29(9-12-30,10-13-30)28-33-15-19-14-18(27(36)37)6-7-23(19)34-28/h1-3,6-7,14-15,17H,4-5,8-13,16H2,(H,36,37)
InChIKeyVDWVQQGOPBOGRE-UHFFFAOYSA-N
XLogP7.73
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.47
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]quinazoline-6-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,3-benzothiazole-6-carboxylic acid
CID 138601999
4-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]benzoic acid
CID 138584437
3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]triazol-1-yl]benzoic acid
CID 138584562
2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,3-benzothiazole-7-carboxylic acid
CID 138602089
3-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-2-fluorobenzoic acid
CID 138584703
2-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 138584930
1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanol
CID 175987541
methyl 3-[5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.1]heptanyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 138602067
2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid
CID 121411016
4-[5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 138602041
7-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]isoquinoline-3-carboxylic acid
CID 138602507
2-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]-1,3-benzothiazole-6-carboxylic acid
CID 139405001

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]quinazoline-6-carboxylic acid?
The IUPAC name of 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]quinazoline-6-carboxylic acid (CID 138584797) is 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]quinazoline-6-carboxylic acid.
What is the SMILES notation for 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]quinazoline-6-carboxylic acid?
The canonical SMILES for 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]quinazoline-6-carboxylic acid is O=C(O)c1ccc2nc(C34CCC(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)(CC3)CC4)ncc2c1.
What is the InChIKey of 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]quinazoline-6-carboxylic acid?
The InChIKey is VDWVQQGOPBOGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2N3O4/c31-21-2-1-3-22(32)24(21)25-20(26(39-35-25)17-4-5-17)16-38-30-11-8-29(9-12-30,10-13-30)28-33-15-19-14-18(27(36)37)6-7-23(19)34-28/h1-3,6-7,14-15,17H,4-5,8-13,16H2,(H,36,37).
What are the key properties of 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]quinazoline-6-carboxylic acid?
2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]quinazoline-6-carboxylic acid has a molecular weight of 564.47 g/mol, XLogP of 7.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]quinazoline-6-carboxylic acid is sourced from PubChem (CID 138584797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).